This is an official place to find the novel computational scheme of ”effective screening medium” (ESM) method developed originally by M. Otani and O. Sugino

Related publications

2020

• Modifications of magnetic anisotropy of Fe3GeTe2 by the electric field effect, Y.-P. Wanga, X.-Y. Chen, and M.-Q. Long, Appl. Phys. Lett. "116", 092404-1-5 (2020).
• Hydrogen at Electrochemical Interfaces, O. Sugino, J. Phys. Soc. Jpn. "89", 051013-1-6 (2020).
• Ab Initio Simulations of Interfaces between SAM-Modified GoldElectrodes and n‑Type or p‑Type Organic Semiconductors Based onthe Benzothieno-Benzothiophene (BTBT) Architecture, G. Mattioli, S. Mattiello, M. Sassi, and L. Beverina, J. Phys. Chem. C "124", 3601-3609 (2020).
• Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study, T. N. Pham, Y. Hamamoto, K. Inagaki, D. N. Son, I. Hamada, and Y. Morikawa, J. Phys. Chem. C "124", 2968-2977 (2020).

2019

• Reversing Interfacial Catalysis of Ambipolar WSe2 Single Crystal, Z. Wang, H.-H. Wu, Q. Li, F. Besenbacher, Y. Li, X. C. Zeng, and M. Dong, Adv. Sci., 1901382-1-9 (2019).
• Oxidation Induced Polymerization of InP Surface and Implications for Optoelectronic Applications, X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinska , J. Phys. Chem. C 123, 30893-30902 (2019).
• Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes, K. Hisama, S. Chiashi, S. Maruyama, and S. Okada, Appl. Phys. Express 13, 015004-1-4 (2019).
• Interface Properties of the Partially Oxidized Pt(111) Surface Using Hybrid DFT–Solvation Models, V. M. Fernandez-Alvarez and M. H. Eikerling, ACS Appl. Mater. Interfaces 11, 43774-43780 (2019). [RISM]
• Specific ion effects at graphitic interfaces, C. Zhan, M. R. Cerón, S. A. Hawks, M. Otani, B. C. Wood, T. A. Pham, M. Stadermann, and P. G. Campbell , Nature Commun. 10, 4858-1-8 (2019). [RISM]
• Effect of edge‐functionalization on bottom‐up synthesis of nanographenes, M. Ohtomo, H. Hayashi, K. Hayashi, H. Jippo. J. Zhu, R. Hayashi, J. Yamaguchi, M Ohfuchi, H. Yamada, and S. Sato, ChemPhysChem 20, 1-8 (2019).
• Vacuum-Level Shift at Al/LiF/Alq3 Interfaces: A First-Principles Study, M. Kondo and T. Matsushita, ACS Omega 4, 13426-13434 (2019).
• Energetics and electronic structures of borders between MoS2 and WS2, H. Sawahata, S. Okada and M. Maruyama , Jpn. J. Appl. Phys. 58, 095002-1-4 (2019).
• First-principle investigation of the charge injection barriers of polyethylene and polytetrafluoroethylene oligomers, X. Chen, A. Zhao, J. Li, J. Deng, G. Zhang, and X. Zhao, J. Appl. Phys. 126, 035101-1-8 (2019).
• Dense Charge Accumulation in MXene with a Hydrate-Melt Electrolyte, K. Kim, Y. Ando, A. Sugahara, S. Ko, Y. Yamada, M. Otani, M. Okubo, and A. Yamada, Chemistry of Materials 31, 5190-5196 (2019). [RISM]
• Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, A, Bouzid, P. Gono, A. Pasquarello, J. Catalysis 375, 135-139 (2019). [Constant-mu]
• Asymmetric carrier accumulation in van der Waals heterostructures of MoS2/WS2 under an external electric field, M. Maruyama and S. Okada, Appl. Phys. Express 12, 075008-1-5 (2019).
• Energetics and electronic structures of MoS2 nanoribbons, H. Sawahata, S. Okada, and M. Maruyama Jpn. J. Appl. Phys. 58, 075002-1-5 (2019).
• Electronic structure of thin films of hydrocarbon molecules under an external electric field, M. Matsubara and S. Okada Jpn. J. Appl. Phys. 58, 075001-1-6 (2019).
• Catalyst‐Selective Growth of Single‐Orientation Hexagonal Boron Nitride toward High‐Performance Atomically Thin Electric Barriers, S. Wang, A. E. Dearle, M. Maruyama, Y. Ogawa, S. Okada, H. Hibino, and Y. Taniyasu, Adv. Mater. 31, 1900880-1-8 (2019).
• Charge-mediated cation deposition on metallic surfaces, R. C. Longo, L. E. Camacho-Forero, and P. B. Balbuena, J. Mater. Chem. A 7, 8527 (2019).
• First-principles modeling of GaN(0001)/water interface: Effect of surface charging, M. Sato , Y. Imazeki, K. Fujii , Y. Nakano, and M. Sugiyama, J. Chem. Phys. 150, 154703-1-7 (2019). [RISM]
• Negative dielectric constant of water confined in nanosheets, A. Sugahara, Y. Ando, S. Kajiyama, K. Yazawa, K. Gotoh, M. Otani, M. Okubo and A. Yamada, Nature Commun. 10, 850-1-7 (2019). [RISM]
• Energetics and formation mechanism of borders between hexagonal boron nitride and graphene, H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada, Appl. Phys. Express 11, 065201 (2019).
• Surface Diffusion of Fe and Cu on Fe (001) Under Electric Field Using First-Principles Calculations, T. Ohnuma, Microsc. Microanal. 25, 547-553 (2019).
• Formation of environmentally stable hole-doped graphene films with instantaneous and high-density carrier doping via a boron-based oxidant, K. Kanahashi, N. Tanaka, Y. Shoji, M. Maruyama, I. Jeon, K. Kawahara, M. Ishihara, M. Hasegawa, H. Ohta, H. Ago, Y. Matsuo, S. Okada, T. Fukushima, and T. Takenobu, NPJ 2D Mater Appl. 3, 7-1-7 (2019).
• AB Initio Calculations of CUN@Graphene (0001) Nanostructures for Electrocatalytic Applications, S. Piskunov, Y. F. Zhukovskii, M. N. Sokolov, and J. Kleperis, Latv. J. Phys. Tech. Sci. 55, 30-34 (2019).
• Confinement Effect of Sub-nanometer Difference on Melting Point of Ice-Nanotubes Measured by Photoluminescence Spectroscopy, S. Chiashi, Y. Saito, T. Kato, S. Konabe, S. Okada, T. Yamamoto, and Y. Homma, ACS Nano 13, 1177-1182 (2019).
• Site-dependence of relationships between photoluminescence and applied electric field in monolayer and bilayer molybdenum disulfide, J. Nozaki, H. Nishidome, M. Maruyama, S. Okada, S. Kusaba, K. Tanaka, K. Ueno, Y. Yomogida, and K. Yanagi, Jpn. J. Appl. Phys. 58, 015001-1-6 (2019).
• Spin dependent resonant electron tunneling through planar graphene barriers, S. Liu, Y.-P. Wang, J. N. Fry, and H.-P. Cheng, Carbon 144, 362-369 (2019).

2018

• Fermi level smearing effect in the perpendicular interface Fe/MgO magnetic anisotropy, N. Ikhsan, I. Pardede, T. Kanagawa, D. Yoshikawa, and T. Oda Sci. Rep. Kanazawa Univ. 62, 37-49 (2018).
• Phosphorus Adsorption on Fe(110): An ab Initio Comparative Study of Iron Passivation by Different Adsorbates, G. Fatti, P. Restuccia, C. Calandra, and M. C. Righi, J. Phys. Chem. C 122, 28105-28112 (2018).
• Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes, M. Maruyama and S. Okada, Sci. Rep. 8, 16657-1-10 (2018).
• Origins and Implications of Interfacial Capacitance Enhancements in C60-Modified Graphene Supercapacitors, C. Zhan, T. A. Pham, M. R. Ceron, P. G. Campbell, V. Vedharathinam, M. Otani, De-en Jiang, J. Biener, B. C. Wood, and M. M Biener, ACS Appl. Mater. Interfaces 10, 36860-36865 (2018). [RISM]
• Surface-Mediated Aligned Growth of Monolayer MoS2 and In-Plane Heterostructures with Graphene on Sapphire, K. Suenaga, H. G. Ji, Y.-C. Lin, T. Vincent, M. Maruyama, A. S. Aji, Y. Shiratsuchi, D. Ding, K. Kawahara, S. Okada, V. Panchal, O. Kazakova, H. Hibino, K. Suenaga, and H. Ago, ACS Nano 12, 10032-10044 (2018).
• Electrode potential from density functional theory calculations combined with implicit solvation theory, J. Haruyama, T. Ikeshoji, and M. Otani, Phys. Rev. Mater. 2, 095801-1-11 (2018). [RISM]
• Interpolymer Self-Assembly of Bottom-up Graphene Nanoribbons Fabricated from Fluorinated Precursors, M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato ACS Appl. Mater. Interfaces 10, 31623-31630 (2018).
• A Comprehensive Study of Sign Change in Electric Field Control Perpendicular Magnetic Anisotropy Energy at Fe/MgO Interface: First Principles Calculation, I Pardede, T. Kanagawa, N. Ikhsan, I. Murata, D. Yoshikawa, M. Obata, and T. Oda, IEEE Trans. Magne. PP, 1-4 (2018).
• Stable Red Emission from Nanosheets of Molecularly Doped Hexagonal Boron Nitride, V. Kumar, N. Joshi, B. Dhara, P. K. Jha, S. Rana, P. Ghosh, and N. Ballav, J. Phys. Chem. C 122, 21076-21082 (2018).
• First-principles Study of Rashba Spin Splitting at Strained SrTiO3(001) Surfaces, N. Yamaguchi and F. Ishii, e-J. Surf. Sci. Nanotech. 16, 360-363 (2018).
• Energetics and formation mechanism of borders between hexagonal boron nitride and graphene, H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada, Appl. Phys. Express 11, 065201-1-4 (2018).
• Impact of the molecular quadrupole moment on ionization energy and electron affinity of organic thin films: Experimental determination of electrostatic potential and electronic polarization energies, K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, and H. Yoshida, Phys. Rev. B 97, 245206-1-8 (2018).
• Field-induced structural control of COx molecules adsorbed on graphene, M. Matsubara and S. Okada, J. Appl. Phys. 123, 174302-1-6 (2018).
• Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory, J. Haruyama, T. Ikeshoji, and M. Otani, J. Phys. Chem. C. 122, 9804-9810 (2018). [RISM]
• Atomic-scale study of formation of sodium–water complexes on Cu(110), A. Shiotari, H. Okuyama, S. Hatta, T. Aruga and I. Hamada, Phys. Chem. Chem. Phys. 20, 12210-12216 (2018).
• Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential, A. Bouzid and A. Pasquarello, J. Phys. Chem. Lett. 9, 1880-1884 (2018). [constant-mu]
• Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: Transition-state and free-energy profiles by large-scale first-principles molecular dynamics, T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani, Phys. Chem. Chem. Phys. 20, 11586-11591 (2018).
• Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface, K. Nishio, T. Yayama, T. Miyazaki, N. Taoka, and M. Shimizu, Sci. Rep. 8, 1391-1-10 (2018).
• Tuning spin transport across two-dimensional organometallic junctions, S. Liu,Y.-P. Wang, X. Li, J. N. Fry, and H.-P. Cheng, Phys. Rev. B 97, 035409-1-8 (2018).
• Geometric and electronic structures of a two-dimensional covalent network of sp2 and sp3 carbon atoms, M. Maruyama and S. Okada, Diamond and Related Materials 81, 103-107 (2018).

2017

• Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: Effects of electron donating/withdrawing functional groups attached on ferrocene moiety, Y. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa, and K. Fukui, Phys. Chem. Chem. Phys. 19, 32715-32722 (2017).
• Geometric structures of Al nanoparticles adsorbed on graphene under an external electric field, M. Matsubara and S. Okada, Jpn. J. Appl. Phys. 56, 125101-1-4 (2017).
• First Principles Study of Electron Injection and Defects at the TiO2/CH3NH3PbI3 Interface of Perovskite Solar Cells, J. Haruyama, K. Sodeyama, I. Hamada, L. Han, and Y. Tateyama, J. Phys. Chem. Lett. 8, 5840-5847 (2017).
• Hybrid image potential states in molecular overlayers on graphene, S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, and Y. Hamamoto, Phys. Rev. Mater. 1, ,061001(R)-1-5 (2017).
• Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrödinger-Poisson simulations, A. Bussy, G. Pizzi, and M. Gibertini, Phys. Rev. B 96, 165438-1-7 (2017).
• Polarization modulation of nanotrenches in GaN (0001)/(000-1) by surface hydrogenation, T. Yayama Y. Gao, S. Okada, and T. Chikyow, Jpn. J. Appl. Phys. 56, 111002-1-7 (2017).
• Instability at the Electrode/Electrolyte Interface Induced by Hard Cation Chelation and Nucleophilic Attack, Y. Yu, A. Baskin, C. Valero-Vidal, N. T. Hahn, Q. Liu, K. R. Zavadil, B. W. Eichhorn, D. Prendergast, and E. J. Crumlin, Chem. Mat. 29, 8504-8512 (2017).
• Hybrid solvation models for bulk, interface, and membrane: reference interaction site methods coupled with density functional theory, S. Nishihara and M. Otani, Phys. Rev. B 96, 115429-1-6 (2017). [RISM]
• Stability of two orientations of MoS2 on alpha-Al2O3(0001), H. Jippo, K. Hayashi, S. Sato, and M. Ohfuchi, Jpn. J. Appl. Phys. 56, 105701-1-5 (2017).
• Nanometer-scale discernment of field emission from tungsten surface with single carbon monoxide molecule, S. Matsunaga, Y. Suwa, and S. Katagiri, Surf. Sci. 666, 9-13 (2017).
• Strain-induced charge transfer and polarity control of a heterosheet comprising C60 and graphene, A. S. Saucier, S. Okada, and M. Maruyama, Appl. Phys. Express 147, 095101-1-4 (2017).
• First-principles calculation of field evaporation and surface diffusion on BCC Fe (001), T. Ohnuma, Microsc. Microanal. 23, 650-651 (2017).
• Image potential states from the van der Waals density functional, I. Hamada, Y. Hamamoto, and Y. Morikawa, J. Chem. Phys. 147, 044708-1-5 (2017).
• Electronic structure and electric polarity of edge-functionalized graphene nanoribbons, R. Taira, A. Yamanaka and S. Okada, Jpn. J. Appl. Phys. 56, 085103-1-5 (2017).
• Carrier injection in nonbonding π states of N-doped graphene by an external electric field, M. Matsubara and S. Okada, Jpn. J. Appl. Phys. 56, 075101-1-5 (2017).
• Asymmetric carrier accumulation in double-walled carbon nanotube by an external electric field, T. Kochi and S. Okada, Appl. Phys. Express 10, 075101-1-3 (2017).
• Experimental and Theoretical Investigations of Surface-Assisted Graphene Nanoribbon Synthesis Featuring Carbon–Fluorine Bond Cleavage, H. Hayashi, J. Yamaguchi, H. Jippo, R. Hayashi, N. Aratani, M. Ohfuchi, S. Sato, and H. Yamada, ACS Nano 11, 6204-6210 (2017).
• Band alignment of lateral two-dimensional heterostructures with a transverse dipole, O. Leenaerts, S. Vercauteren, and B. Partoens, Appl. Phys. Lett. 110, 181602-1-5 (2017).
• Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheet, Y. Gao, and S. Okada, Jpn. J. Appl. Phys. 56, 065201-1-5 (2017).
• Porous hydrocarbon networks of pyramidal molecules, J. Sorimachi, and S. Okada, Jpn. J. Appl. Phys. 56, 06GE03-1-5 (2017).
• Electronic structure of carbon nanotube thin films with nanoscale interfaces under an electric field, T. Kochi, and S. Okada, Jpn. J. Appl. Phys. 56, 06GE02-1-5 (2017).
• Electronic structure of bilayer graphene with defects under an external electric field, K. Kishimoto and S. Okada, Jpn. J. Appl. Phys. 56, 06GE01-1-4 (2017).
• Electrostatic potential barrier for electron emission at graphene edges induced by the nearly free electron states, Y. Gao, and S. Okada, Appl. Phys. Express 10, 055104-1-4 (2017).
• Electronic properties of electron-doped [6,6]-phenyl-C61-butyric acid methyl ester and silylmethylfullerene, S. Furutani, and S. Okada, Chem. Phys. Lett. 678, 5-8 (2017).
• Electronic states and growth modes of Zn atoms deposited on Cu(111) studied by XPS, UPS and DFT, T. Koitaya, Y. Shiozawa, Y. Yoshikura, K. Mukai, S. Yoshimoto, S. Torii, F. Muttaqien, U. Hamamoto, K. Inagaki, Y. Morikawa, and J. Yoshinobu, Surf. Sci. 663, 1-10 (2017).
• Suppression of conductivity deterioration of copper thin films by coating with atomic-layer materials, N. T. Cuong and S. Okada, Appl. Phys. Lett. 110, 131601-1-5 (2017).
• Polarity control of h-BN nanoribbon edges by strain and edge termination, A. Yamanaka and S. Okada, Phys. Chem. Chem. Phys. 19, 9113-9117 (2017).
• Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics, A. Bouzid and A. Pasquarello, J. Chem. Thor. Comp. 13, 1769-1777 (2017). [constant-mu]
• First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4-bipyridine molecular catalyst on silver electrode, T. Ikeshoji, T. Uchida, M. Otani, and M. Osawa, J. Electroanal. Chem. 800, 13-18 (2017).
• Effect of charged metal nanoparticles on carrier injection in graphene by an external electric field, M. Matsubara and S. Okada, Appl. Phys. Express 10, 025101-1-4 (2017).
• Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties, G-X. Chen, X-G. Li, Y-P. Wang, J. N. Fry, and H-P. Cheng, Phys. Rev. B 95, 045302-1-9 (2017).
• Fermi-level pinning of bilayer graphene with defects under an external electric field, K Kishimoto and S Okada, Appl. Phys. Lett. 110, 011601-1-4 (2017).
• Toward full simulation of the electrochemical oxygen reduction reaction on Pt with first-principles and kinetic calculations, T. Ikeshoji and M. Otani, Phys. Chem. Chem. Phys. 19, 4447-4453 (2017).
• Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery, J. Haruyama, K. Sodeyama, and Y. Tateyama, Appl. Mater. Interfaces. 9, 286-292 (2017).

2016

• Electronic structure modulation of graphene edges by chemical functionalization, R. Taira, A. Yamanaka, and S. Okada, Appl. Phys. Express. 9, 115102-1-4 (2016).
• Tunneling electroresistance of MgZnO-based tunnel junctions, M. Belmoubarik, M. Al-Mahdaw, M. Obata, D. Yoshikawa, H. Sato, T. Nozaki, T. Oda, and M. Sahashi, Appl. Phys. Lett. 109, 173507-1-5 (2016).
• Electronic properties of pentaorgano[60]fullerenes under an external electric field, S. Furutani and S. Okada, Appl. Phys. Express 9, 115103-1-4 (2016).
• First-principles studies of electric field effects on the electronic structure of trilayer graphene, Y-P. Wang, X-G. Li, J. N. Fry, and H-P. Cheng, Phys. Rev. B 94, 165428-1-8 (2016).
• Electric field response in bilayer graphene: Ab initio investigation, Y. Mori, E. Minamitani, Y. Ando, S. Kasamatsu, and S. Watanabe, Appl. Phys. Express 9, 115104-1-3 (2016).
• First-principles Study of Rashba Effect in Ultra-thin Bismuth Surface Alloys, N. Yamaguchi, H. Kotaka, and F. Ishii, J. Cryst. Growth 468, 688-690 (2016).
• Double-layer capacitance for a charged surface, R. Warmer, N. Malaza, and A. Quandt, Ionics 23, 331-335 (2016).
• Coexistence of Dirac cones and Kagome flat bands in a porous graphene, M> Maruyama, N. T. Cuong, and S. Okada, Carbon 109, 755-763 (2016).
• Polar properties of a hexagonally bonded GaN sheet under biaxial compression, Y. Gao, T. Yayama, and S. Okada, Appl. Phys. Express 9, 095201-1-4 (2016).
• Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces, J. A. Herron, Y. Morikawa and M. Mavrikakis, Proc. Nate. Acad. Sci. 113, E4937-1-9 (2016).
• Energetics and Electronic Structure of h-BN Nanoflakes, A. Yamanaka and S. Okada, Sci. Rep. 6, 30653-1-9 (2016).
• Enhanced thermoelectric power in two-dimensional transition metal dichalcogenide monolayers, J. Pu, K. Kanahashi, N. T. Cuong, C-H, Chen, L-J. Li, S. okada, H. Ohta, and T. Takenobu, Phys. Rev. B 94, 014312-1-8 (2016).
• Effect of an intersection of carbon nanotubes on the carrier accumulation under an external electric field, T. Kochi and S. Okada, Appl. Phys. Express. 9, 085103-1-4 (2016).
• Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces, S. Selcuk and A. Selloni, Nat. Mater. 15, 1107-1112 (2016).
• Electrostatic properties of fullerenes under an external electric field: First-principles calculations of energetics for all IPR isomers from C60 to C78, J. Sorimachi and S. Okada, Chem. Phys. Lets. 659, 1-5 (2016).
• Electron-state tuning of multilayer graphene by defects, K. Kishimoto and S. Okada, Jpn. J. Appl. Phys. 55, 06GF06-1-5 (2016).
• Highly Uniform Bilayer Graphene on Epitaxial Cu–Ni(111) Alloy, Y. Takesaki, K. Kawahara, H. Hibino, S. Okada, M. Tsuji, and H. Ago, Chem. Mater. 28, 4583-4592 (2016).
• System-size dependent band alignment in lateral two-dimensional heterostructures, O. Leenaerts, S. Vercauteren, B. Schoeterns, and B. Partoens, 2D Materials 3, 025012 (2016).
• Density Functional Theory Investigations of Ferrocene-Terminated Self-Assembled Monolayers: Electronic State Changes Induced by Electric Dipole Field of Coadsorbed SpeciesY. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa, and K. Fukui, J. Phys. Them. C 120, 86848692 (2016).
• Effect of structural deformation on carrier accumulation in semiconducting carbon nanotubes under an external electric field,A. Hasegawa and S. Okada, Jpn. J. Appl. Phys. 55, 045101-1-5 (2016).
• Anomalous electrostatic potential properties in carbon nanotube thin films under a weak external electric field, U. Oshiyama, N. T. Cuong, and S. Okada, Appl. Phys. Express 9, 045101-1-4 (2016).
• Self-consistent van der Waals density functional study of benzene adsorption on Si(100), Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa, Phys. Rev. B 93, 245440-1-9 (2016).
• Energetics of H2O encapsulated in fullerenes under an electric field, J. Sorimachi and S. Okada, Jpn. J. Appl. Phys. 55, 04EP02-1-5 (2016).
• Influence of electric field on electronic states of graphene nanoribbons under a FET structure, A. Yamanaka and S. Okada, Jpn. J. Appl. Phys. 55, 035101-1-4 (2016).
• Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes, A. Baskin and D. Prendergast, Phys. Chem. C 120, 3583-3594 (2016).
• Gate-Tunable Dirac Point of Molecular Doped Graphene, P. Solís-Fernández, S. Okada, T. Sato, M. Tsuji, and H. Ago, ACS Nano 10, 2930-2939 (2016).
• Adsorption and reaction of H2S on Cu(110) studied using scanning tunneling microscopy, A. Shiotari, H. Okayama, S. Hatta, T. Aruga, and I. Hamada, Phys. Chem. Chem. Phys. 18, 4541-4546 (2016).
• Energetics and electronic structure of graphene nanoribbons under a lateral electric field, A. Yamanaka and S. Okada, Carbon 96, 351-361 (2016).
• First-principles study of metal–insulator control by ion adsorption on Ti2C MXene dioxide monolayers, Y. Ando and S. Watanabe, Appl. Phys. Express 9, 015001-1-4 (2016).

2015

• First-principles simulations of a graphene-based field-effect transistor, Y.-P. Wang and H.-P. Cheng, Phys. Rev. B 91, 245307-1-6 (2015).
• Mg Desolvation and Intercalation Mechanism at the Mo 6 S 8 Chevrel Phase Surface, L. F. Wan, B. R. Perdue, C. A. Apblett, and D Prendergast, Chem. Mater. 27, 5932-5940 (2015).
• Emergence of One-Dimensional Wires of Free Carriers in Transition- Metal-Dichalcogenide Nanostructures, M. Gibertini and N. Marzari, Nano Lett. 15, 6229-6238 (2015).
• A Single-Atom-Thick TiO2 Nanomesh on an Insulating Oxide, T. Ohsawa,M. Saito, I. Hamada, R. Shimizu, K. Iwaya, S. Shiraki, Z. Wang, Y. Ikuhara, and T. Hitosugi, ACS Nano. 9, 8766-8772 (2015).
• Geometric and Electronic Structures of Two-Dimensional Networks of Fused C36 Fullerenes, M. Maruyama, N. T. Cuong and S. Okada, J. Phys. Soc. Jpn. 84, 084706-1-6 (2015).
• Influence of defects on carrier injection in carbon nanotubes with defects, U. Ishiyama, N. T. Cuong and S. Okada, Jpn. J. Appl. Phys. 54, 065101-1-5 (2015).
• Direct observation and control of hydrogen-bond dynamics using low-temperature scanning tunneling microscopy, T. Kumagai, Prog. Surf. Sci. 90, 239-291 (2015).
• Spin-state tuning of decamethyl C60 by an electric field: First-principles studies on electronic structure, K. Narita and S. Okada, Jpn. J. Appl. Phys. 54, 06FF09-1-4 (2015).
• Threshold voltage variation for charge accumulation in carbon nanotube owing to monatomic defect arrangement, U. Ishiyama, N. T. Cuong, and S. Okada, Jpn. J. Appl. Phys. 54, 06FF04-1-4 (2015).
• Capacitive charge storage at an electrified interface investigated via direct first-principles simulations, M. D. Raddin, T. Ogitsu, M. Otani, and B. C. Wood, Phys. Rev. B 91, 125415-1-7 (2015).
• Potential-Induced Electronic Structure Changes in Supercapacitor Electrodes Observed by In Operando Soft X-Ray Spectroscopy, M. Bagge-Hansen, B. C. Wood, T. M. Willey, I. Tran, A. Wittstock, M. M. Biener, M. D. Merrill, M. A. Worsley, M. Otani, C-H. Chuang, D. Prendergast, J. Guo, T. F. Baumann, T. van Buuren, J. Biener, and J. R. I. Lee, Adv. Mater. 27, 1512-1518 (2015).
• Room-temperature-concerted switch made of a binary atom cluster, E. Inami, I. Hamada, K. Ueda, M. Abe, S. Morita, and Y. Sugimoto, Nature Commun. 6, 6231-1-7 (2015).

2014

• Electron injection into nearly free electron states of graphene nanoribbons under a lateral electric field,A. Yamanaka and S. Okada, Appl. Phys. Express 7 125103-1-4 (2014).
• Imaging the Evolution of d States at a Strontium Titanate Surface, I. Hamada, R. Shimizu, T. Ohsawa, K. Iwaya, T. Hashizume, M. Tsukada, K. Akagi, and T. Hitosugi, J. Am. Chem. Soc. 136 17201-17206 (2014).
• Epitaxial thin film growth of LiH using a liquid-Li atomic template, H. Oguchi, T. Ikeshoji, T. Ohsawa, S. Shiraki, H. Kuwano, S. Orimo, and T. Hitosugi, Appl. Phys. Lett. 105 211601-1-5 (2014).
• Possible origin of nonlinear magnetic anisotropy variation in electric field effect in a double interface system, D. Yoshikawa, M. Obata, Y. Taguchi, S. Haraguchi, and T. Oda, Appl. Phys. Express 7 113005-1-4 (2014).
• Electronic structures of carbon nanotubes with monovacancy under an electric field, U. Ishiyama, N. T. Cuong and S. Okada, Jpn. J. Appl. Phys. 53 115102-1-5 (2014).
• Spin-state tuning of decamethyl C60 by an electric field, K. Narita and S. Okada, Jpn. J. Apl. Phys. 54 06FF09-1-4 (2014).
• Electrochemical reduction of an anion for ionic-liquid molecules on a lithium electrode studied by first-principles calculations, Y. Ando, Y. Kawamura, T. Ikeshoji, and M. Otani, Chem. Phys. Lett 612 240-244 (2014).
• Vibrational Dynamics of Sulfate Anion Adsorption on Pt(111) Surface: Ab Initio Molecular Dynamics Simulations, Y. Qian, T. Ikeshoji, Y. Zhao, and M. Otani, Chem. Electro. Chem. 1 1632-1635 (2014).
• Space–Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery, J. Haruyama, K. Sodeyama, L. Han, K. Takada, and Y. Tateyama , Chem. Mater. 26 4248-4255 (2014).
• A method of orbital analysis for large-scale first-principles simulations, T. Ohwaki, M. Otani and T. Ozaki , J. Chem. Phys. 140 244105-1-10 (2014).
• Structural dependence of electronic properties of graphene nanoribbons on an electric field, A. Yamanaka and S. Okada , Jpn. J. Appl. Phys. 53 06JD05-1-4 (2014).
• Gate-induced electron-state tuning of MoS2: first-principles calculations, N. T. Cuong, M. Otani, and S. Okada , J. Phys.: Cond. Matt. 26 135001-1-6 (2014).
• Semiconducting properties of bilayer graphene modulated by an electric field for next-generation atomic-film electronics, K. Tsukagoshi, S-L. Li H. Miyazaki, A. Aparecide-Ferreira, and S. Nakaharai, J. Phys. D: Applied Physics 47 094003-1-17 (2014).
• First-Principles-Inspired Design Strategies for Graphene-Based Supercapacitor Electrodes, B. C. Wood, T. Ogitsu, M. Otani, and J. Biener, J. Phys. Chem. C 118 4-15 (2014).
• Surface Chemistry of GaP(001) and InP(001) in Contact with Water, B. C. Wood, E. Schwegler, W. I. Choi, and T. Ogitsu, J. Phys. Chem. C 118 1062-1070 (2014).
• Effect of thermal motion on catalytic activity of nanoparticles in polar solvent, N. Bonnet, O. Sugino, and M. Otani, J. Chem. Phys. 140 044703-1-5 (2014).
• Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies, N. Bonnet, I. Dabo, and N. Marzari, Electrochim. Acta 121 210-214 (2014).

2013

• Improved modeling of electrified interfaces using the effective screening medium method, I. Hamada, O. Sugino, N. Bonnet, and M. Otani, Phys. Rev. B 88 155427-1-4 (2013).
• Biased interface between solid ion conductor LiBH4 and lithium metal: A first principles molecular dynamics study, T. Ikeshoji, Y. Ando, M. Otani, E. Tsuchida, S. Takaga, M. Matsuo, and S. Orimo, Appl. Phys. Lett. 103 133903-1-4 (2013).
• Electronic Properties of Capped Carbon Nanotubes under an Electric Field: Inhomogeneous Electric-Field Screening Induced by Bond Alternation, A. Yamadaka and S. Okada, Jpn. J. Appl. Phys. 103 06GD04-1-4 (2013).
• Massless Electrons on Hexagonal Dangling Bond Network on Hydrogen Deposited Diamond (111) and Si(111) Surfaces, J. Sone and S. Okada, J. Phys. Soc. Jpn 82 064706-1-6 (2013).
• Anomalous Electric-Field Screening at the Edge Atomic Sites of Finite-Length Zigzag Carbon Nanotubes, A. Yamanaka and S. Okada, Appl. Phys. Express 6 045101-1-4 (2013).
• Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface, K. Toyoda, K. Nozawa, N. Matsukawa, and S. Yoshii, J. Phys. Chem. C 117, 8156-8160 (2013).
• First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces, M. Oue, K. Inagaki, K. Yamauchi, and Y. Morikawa Nanoscale Research Lett. 8, 232-1-12 (2013).
• Highly Ordered Cobalt–Phthalocyanine Chains on Fractional Atomic Steps: One-Dimensionality and Electron Hybridization, Y. Tanaka, P. Mishra, R. Tateishi, N. T. Cuong, H. Orita, M. Otani, T. Nakayama, T. Uchihashi, and K. Sakamoto, ACS nano 7, 1317-1323 (2013).
• Mechanism of hole doping into hydrogen terminated diamond by the adsorption of inorganic molecule, Y. Takagi, K. Shiraishi, M. Kasu, and H. Sato, Surf. Sci. 609, 203-206 (2013).
• Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance, Y. ando, Y. Gohda, and S. Tsuneyuki, Chem. Phys. Lett. 556, 9-12 (2013).
• Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes, K. Yanagi, R. Moriya, N. T. Cuong, M. Otani, and S. Okada, Phys. Rev. Lett. 110, 086801-1-5 (2013).
• Inhibition of water dissociation on a pitted Pt(111) surface: First principles study, Y. Qian, I. Hamada, M. Otani, and T. Ikeshoji, Catalysis Today. 202, 163-167 (2013).
• Gate-Tunable Large Negative Tunnel Magnetoresistance in Ni–C60–Ni Single Molecule Transistors, K. Yoshida, I. Hamada, S. Sakata, A. Umeno, M. Tsukada, and K. Hirakawa, Nano Lett. 13, 481-485 (2013).
• Absence of edge states near the 120 corners of zigzag graphene nanoribbons, N. T. Cuong, M. Otani, and S. Okada, Phys. Rev. B. 87, 045424-1-5 (2013).

2012

• First-Principles Molecular Dynamics at a Constant Electrode Potential, N. Bonnet, T. Morishita, O. Sugino, and M. Otani, Phys. Rev. Lett. 109, 266101-1-5 (2012).
• Robustness and Fragility of a Linear Dispersion Band of Bilayer Graphene under an Electric Field, S. Konabe and S. Okada, J. Phys. Soc. Jpn. ''81', 113702-1-4 (2012).
• Electron-state engineering of bilayer graphene by ionic molecules, N. T. Cuong, M. Otani, and S. Okada, Appl. Phys. Lett. 101, 233106-1-4 (2012).
• Adsorption of water on graphene: A van der Waals density functional study, I. Hamada, Phys. Rev. B 86, 195436-1-6 (2012).
• Modulation of Electron-States of Graphite Thin Films by the Nearly Free Electron States of Metal Surfaces, Y. Takagi and S. Okada, Jpn. J. Appl. Phys. 51, 100203-1-3 (2012).
• Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations, Y. Ando. Y. Gohda, and S. Tsuneyuki, Surf. Sci 606, 1501-1506 (2012).
• The charged interface between Pt and water: First principles molecular dynamics simulations, T. Ikeshoji, M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, Y. Qian, and I. Yagi, AIP Advances 2, 032182-1-10 (2012).
• Electronic properties of carbon nanotubes under an electric field, A. Yamanaka and S. Okada, Appl. Phys. Express 5, 095101-1-3 (2012).
• Nature of hydrogen bonding in hydroxyl groups on a metal surface, I. Hamada, T. Kumagai, A. Shiotari, H. Okuyama, S. Hatta, and T. Aruga, Phys. Rev. B 86, 075432-1-4 (2012).
• Effect of atomic monolayer insertions on electric-field-induced rotation of magnetic easy axis, M. Tsujikawa, S. Haraguchi, and T. Oda, J. Appl. Chem. Phys. 111, 083910-1-4 (2012).
• Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods, T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101-1-9 (2012).
• Origin of nanomechanical motion in a single-C60 transistor, I. Hamada, M. Araidai, and M. Tsukada, Phys. Rev. B 85, 121401(R)-1-4 (2012).
• H-atom relay reactions in real space, T. Kumagai, A. Shiotari, H. Okuyama, S. Hatta, T. Aruga, I. Hamada T. Frederiksen, and H. Ueba, Nature Mater. 11, 167-172 (2012).
• Magnetic-state tuning of the rhombohedral graphite film by interlayer spacing and thickness, N. T. Cuong, M. Otani, and S. Okada, Surf.Sci. 606, 253-257 (2012).
• Water wetting on representative metal surfaces: Improved description from van der Waals density functionals, I. Hamada and Sheng Meng, Chem. Phys. Lett. 521, 161-166 (2012).

2011

• Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation, T. Ikeshoji, M. Otani, I. Hamada, and Y. Okamoto, Phys. Chem. Chem. Phys. 13, 20223-20227 (2011).
• Origin of the n-type transport behavior of azafullerene encapsulated single-walled carbon nanotubes, N. T. Cuong, M. Otani, Y. Iizumi, T. Okazaki, G. Rotas, N. Tagmatarchis, Y. Li, T. Kaneko, R. Hatakeyama, and S. Okada, Appl. Phys. Lett. 99, 053105-1-3 (2011).
• Adsorption of C60 on Au(111) revisited: A van der Waals density functional study, I. Hamada and M. Tsukada, Phys. Rev. B 83, 245437-1-5 (2011).
• A comparative ab initio study on electric-field dependence of magnetic anistoropy in MgO/Fe/Pt and MgO/Fe/Au films, M. Tsujikawa, S. Haraguchi, T. Oda, Y. Miura, and M. Shirai, J. Appl. Phys. 109, 07C107-1-3 (2011).
• A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces, I Hamada and Y. Morikawa, J. Chem. Phys. 134, 154701-1-8 (2011).
• Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of SiO2, N. T. Cuong, M. Otani, and S. Okada, Phys. Rev. Lett. 106, 106801-1-4 (2011).
• Two-Dimensional Intrinsic Ferromagnetism at Nitride-Boride Interfaces, Y. Gohda and S. Tsuneyuki, Phys. Rev. Lett. 106, 047201-1-4 (2011).
• Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(001) surface, S. Haraguchi, M. Tsujikawa, J. Gotou, and T. Oda, J. Phys D: Appl. Phys. 44, 064005-1-8 (2011).
• Gate-controlled carrier injection into hexagonal boron nitride, M. Otani and S. Okada, Phys. Rev. B 83, 073405-1-4 (2011).
• Water clusters on Cu(110): Chain versus cyclic structures, T. Kumagai, H. Okuyama, S. Hatta, T. Aruga, and I. Hamada, J Chem. Phys. 134, 024703-1-6 (2011).

2010

• A van der Waals density functional study of ice Ih, I. Hamada, J Chem. Phys. 133, 214503-1-4 (2010).
• Comparative van der Waals density-functional study of graphene on metal surfaces, I. Hamada and M. Otani, Phys. Rev. B 82, 153412-1-4 (2010).
• Influence of Disorder on Conductance in Bilayer Graphene under Perpendicular Electric Field, Hisao Miyazaki, Kazuhito Tsukagoshi, Akinobu Kanda, M. Otani and S. Okada Nano Letters 10, 3888-3892 (2010).
• Field-Induced Free-Electron Carriers in Graphite, M. Otani and S. Okada J. Phys. Soc. Jpn. 79, 073701 (2010).
• Phase control of magnetic state of graphite thin films by electric field, M. Otani, Y. Takagi, M. Kosihno, and S. Okada Appl. Phys. Lett. 96, 242504-1-3 (2010).
• Stability and electronic structure of potassium-intercalated hexagonal boron nitride from density functional calculations, S. Okada and M. Otani, Phys. Rev. B 81, 233401-1-4 (2010).
• Electronic hyperpolarizability calculation without the periodic images error for a large nonlinear molecule, Y. Takimoto, M. Otani, and O. Sugino, Phys. Rev. B 81, 153405-1-4 (2010).
• Intrinsic magnetic moment on (0001) surfaces of rhombohedral graphite, M. Otani, M. Koshino, Y. Takagi, and S. Okada, Phys. Rev. B 81, 161403(R)-1-4 (2010).
• Interaction of water with a metal surface: Importance of van der Waals forces, I. Hamada, Kyuho Lee, and Y. Morikawa, Phys. Rev. B 81, 115452-1-6 (2010).
• Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110), T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, Y. Morikawa, Phys. Rev. B 81, 045402-1-5 (2010).

2009

• Intrinsic dipole moment on the capped carbon nanotubes, M. Otani, S. Okada and Y. Okamoto, Phys. Rev. B 80, 153413-1-3 (2009).
• First-principles molecular dynamics simulation of O-2 reduction on nitrogen-doped carbon , Y. Okamoto, Appl. Surf. Sci. 256, 335-341 (2009).
• Green's function method for elimination of the spurious multipole interaction in the surface/interface slab model, I. Hamada, M. Otani, O. Sugino and Y. Morikawa, Phys. Rev. B 80, 165411-1-7 (2009).
• Finite Electric Field Effects in the Large Perpendicular Magnetic Anisotropy Surface Pt/Fe/Pt(001): A First-Principles Study, M. Tsujikawa and T. Oda, Phys. Rev. Lett. 102, 247203-1-4 (2009).
• Electron transport properties and dielectric breakdown of alkyl monolayers chemisorbed on a highly doped n-type Si(111) surface, M. Furuhashi, A. Omura, Y. Yamashita, K. Mukai, J. Yoshinobu, K. Akagi and S. Tsuneyuki, Jpn. J. Appl. Phys. 48, 055003-1-9 (2009).
• Abrupt rotation of the Rashba spin to the direction perpendicular to the surface, K. Sakamoto, T. Oda, A. Kimura, K. Miyamoto, M. Tsujikawa A, Imai, N. Ueno, H. Namatame, M. Taniguchi, P.E.J. Eriksson and R.I.G. Uhrberg, Phys. Rev. Lett. 102, 096805-1-4 (2009).
• Electronic structure and magnetic anisotropy of a constrained Fe chain in an electric field, M. Tsujikawa and T. Oda, J. Phys.: Cond. Mater. 10, 064213-1-6 (2009).

2008

• Density-functional analysis of hydrogen on Pt(111): Electric field, solvent, and coverage effects, I. Hamada and Y. Morikawa, J. Phys. Chem. C, 112, 10889-10898 (2008).
• Electric Field Effect on the Adsorption State of Methylthiolate on Au(111), A. Nagoya, I. Hamada and Y. Morikawa, e-J. Surf. Sci. Nanotech, 6, 99-102 (2008).
• Structure of the water/platinum interface – a first principles simulation under bias potential, M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto and T. Ikeshoji, Phys. Chem. Chem. Phys. 10, 3609-3612 (2008).
• Electrode Dynamics from First Principles, M. Otani,I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji, J. Phys. Soc. Jpn. 77, 024802-1-6 (2008).

2007

• First-Principles Molecular Dynamics Simulation of Biased Electrode/Solution Interface,O. Sugino, I. Hamada, M. Otani, Y. Okamoto, and T. Ikeshoji, Surf. Sci. 601, 5237-5240 (2007).

2006

• First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach, M. Otani and O. Sugino, Phy. Rev. B 73, 115407-1-11 (2006).